Fig. 1. Schematic Depiction of Process for Simulating Missing NOESY Peak and Resonance Assignment Data for CASP-NMR Target N0968s1.

(A) Ribbon representation of the backbone structure of T0968s1 showing the locations (in yellow) of candidate regions for NOESY peak and/or resonance assignment deletion. (B) Residues (red) for which all resonance assignments are deleted prior to generating the NOESY peak list. This results in the elimination of potential NOESY peaks from the simulated spectra due to, for example, conformational exchange broadening. (C) Residues (blue) for which, after the NOESY cross peaks are generated, all resonance assignments are deleted. These data simulate the case where NOESY peaks are observed, but one or more of the corresponding ¹H resonances are not assigned. These NOESY cross peaks are present in the NOESY peak list, but cannot be correctly assigned, and often result in incorrect NOESY cross peak assignments due to accidental degeneracies with observable resonances.